# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3Ac
_database_code_depnum_ccdc_archive 'CCDC 2302588'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna '
;CSIR National Chemical Laboratory Pune
India
;

_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_publcif_datablock.id            {95a42c3a-2835-4e50-9f85-4e4c8df87f00}

# publcif _publ_body_element loop end
_audit_creation_date             2023-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C22 H17 N3 O2), H2 O'
_chemical_formula_sum            'C44 H36 N6 O5'
_chemical_formula_weight         728.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   15.7011(14)
_cell_length_b                   15.7011(14)
_cell_length_c                   29.337(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7232.2(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1720 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.6177.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4605
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            39894
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.301
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3375
_reflns_number_total             3952
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0286P)²+6.6492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16453(8) 0.67248(7) 0.39162(4) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.25573(7) 0.69149(7) 0.37375(4) 0.0168(2) Uani 1 1 d . . . . .
C3 C 0.29085(8) 0.74832(7) 0.41107(4) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.36762(8) 0.79096(8) 0.41510(4) 0.0200(3) Uani 1 1 d . . . . .
H4 H 0.408677 0.788006 0.391370 0.024 Uiso 1 1 calc R U . . .
C5 C 0.38423(8) 0.83866(8) 0.45461(4) 0.0226(3) Uani 1 1 d . . . . .
C6 C 0.32228(9) 0.84252(8) 0.48848(4) 0.0251(3) Uani 1 1 d . . . . .
H6 H 0.333503 0.874929 0.515154 0.030 Uiso 1 1 calc R U . . .
C7 C 0.24437(9) 0.80056(8) 0.48469(4) 0.0238(3) Uani 1 1 d . . . . .
H7 H 0.202740 0.804061 0.508109 0.029 Uiso 1 1 calc R U . . .
C8 C 0.23001(8) 0.75379(8) 0.44566(4) 0.0189(3) Uani 1 1 d . . . . .
C9 C 0.46828(9) 0.88402(9) 0.46011(5) 0.0297(3) Uani 1 1 d . . . . .
H9A H 0.466536 0.919738 0.487491 0.045 Uiso 1 1 calc R U . . .
H9B H 0.478850 0.919828 0.433339 0.045 Uiso 1 1 calc R U . . .
H9C H 0.514080 0.841975 0.463074 0.045 Uiso 1 1 calc R U . . .
C10 C 0.30703(7) 0.60529(7) 0.36942(4) 0.0163(2) Uani 1 1 d . . . . .
C11 C 0.26398(8) 0.54290(8) 0.33409(4) 0.0177(3) Uani 1 1 d . . . . .
H11 H 0.203806 0.534280 0.344266 0.021 Uiso 1 1 calc R U . . .
C12 C 0.26041(8) 0.58733(8) 0.28752(4) 0.0204(3) Uani 1 1 d . . . . .
H12A H 0.319093 0.593812 0.275664 0.024 Uiso 1 1 calc R U . . .
H12B H 0.228523 0.550862 0.265915 0.024 Uiso 1 1 calc R U . . .
C13 C 0.21877(8) 0.67356(8) 0.28951(4) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.24928(8) 0.73347(8) 0.32651(4) 0.0188(3) Uani 1 1 d . . . . .
H14A H 0.209602 0.782350 0.328416 0.023 Uiso 1 1 calc R U . . .
H14B H 0.305964 0.755929 0.317918 0.023 Uiso 1 1 calc R U . . .
C15 C 0.31206(8) 0.56472(8) 0.41477(4) 0.0189(3) Uani 1 1 d . . . . .
C16 C 0.39483(8) 0.62420(8) 0.35353(4) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.30610(8) 0.45603(8) 0.33368(4) 0.0192(3) Uani 1 1 d . . . . .
C18 C 0.27654(8) 0.39389(8) 0.36384(5) 0.0237(3) Uani 1 1 d . . . . .
H18 H 0.230497 0.406652 0.383703 0.028 Uiso 1 1 calc R U . . .
C19 C 0.31362(9) 0.31380(9) 0.36512(5) 0.0289(3) Uani 1 1 d . . . . .
H19 H 0.293227 0.272178 0.385939 0.035 Uiso 1 1 calc R U . . .
C20 C 0.38037(9) 0.29444(9) 0.33606(5) 0.0301(3) Uani 1 1 d . . . . .
H20 H 0.405747 0.239530 0.336834 0.036 Uiso 1 1 calc R U . . .
C21 C 0.40990(9) 0.35518(9) 0.30598(5) 0.0278(3) Uani 1 1 d . . . . .
H21 H 0.455677 0.341923 0.286026 0.033 Uiso 1 1 calc R U . . .
C22 C 0.37307(8) 0.43573(8) 0.30467(4) 0.0227(3) Uani 1 1 d . . . . .
H22 H 0.393816 0.477104 0.283815 0.027 Uiso 1 1 calc R U . . .
N1 N 0.15719(7) 0.70642(7) 0.43391(4) 0.0195(2) Uani 1 1 d . . . . .
N2 N 0.31323(8) 0.53292(7) 0.44985(4) 0.0276(3) Uani 1 1 d . . . . .
N3 N 0.46049(7) 0.63882(7) 0.33849(4) 0.0263(3) Uani 1 1 d . . . . .
O1 O 0.10987(5) 0.63449(6) 0.37037(3) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.16746(6) 0.69603(6) 0.26093(3) 0.0237(2) Uani 1 1 d . . . . .
O3 O 0.000000 0.750000 0.26858(5) 0.0271(3) Uani 1 2 d S T P . .
H1 H 0.1053(11) 0.7129(10) 0.4480(6) 0.031(4) Uiso 1 1 d . . . . .
H3 H 0.0448(14) 0.7394(16) 0.2509(8) 0.077(7) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5538(16) . ?
C1 N1 1.3553(16) . ?
C1 O1 1.2169(15) . ?
C2 C3 1.5163(16) . ?
C2 C10 1.5802(16) . ?
C2 C14 1.5378(16) . ?
C3 C4 1.3839(17) . ?
C3 C8 1.3963(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.4045(18) . ?
C5 C6 1.3917(19) . ?
C5 C9 1.5083(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3787(18) . ?
C8 N1 1.4068(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.5781(16) . ?
C10 C15 1.4772(16) . ?
C10 C16 1.4851(17) . ?
C11 H11 1.0000 . ?
C11 C12 1.5351(17) . ?
C11 C17 1.5159(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5047(18) . ?
C13 C14 1.5143(17) . ?
C13 O2 1.2151(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.1440(17) . ?
C16 N3 1.1446(16) . ?
C17 C18 1.3964(18) . ?
C17 C22 1.3898(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3863(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3911(19) . ?
C22 H22 0.9500 . ?
N1 H1 0.920(17) . ?
O3 H3 0.89(2) 6_464 ?
O3 H3 0.89(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.16(10) . . ?
O1 C1 C2 124.84(11) . . ?
O1 C1 N1 126.99(11) . . ?
C1 C2 C10 109.41(9) . . ?
C3 C2 C1 101.80(9) . . ?
C3 C2 C10 112.13(10) . . ?
C3 C2 C14 114.99(10) . . ?
C14 C2 C1 109.01(10) . . ?
C14 C2 C10 109.16(9) . . ?
C4 C3 C2 131.54(11) . . ?
C4 C3 C8 120.27(11) . . ?
C8 C3 C2 108.19(10) . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.36(12) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C9 120.17(12) . . ?
C6 C5 C4 118.85(12) . . ?
C6 C5 C9 120.98(12) . . ?
C5 C6 H6 118.8 . . ?
C5 C6 C7 122.41(12) . . ?
C7 C6 H6 118.8 . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.49(12) . . ?
C8 C7 H7 121.3 . . ?
C3 C8 N1 110.21(11) . . ?
C7 C8 C3 121.62(12) . . ?
C7 C8 N1 128.17(12) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C2 111.48(9) . . ?
C15 C10 C2 108.92(10) . . ?
C15 C10 C11 110.28(10) . . ?
C15 C10 C16 108.62(10) . . ?
C16 C10 C2 109.09(9) . . ?
C16 C10 C11 108.40(10) . . ?
C10 C11 H11 107.0 . . ?
C12 C11 C10 108.55(9) . . ?
C12 C11 H11 107.0 . . ?
C17 C11 C10 112.14(10) . . ?
C17 C11 H11 107.0 . . ?
C17 C11 C12 114.69(10) . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 112.96(10) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 C14 116.70(10) . . ?
O2 C13 C12 121.51(11) . . ?
O2 C13 C14 121.60(12) . . ?
C2 C14 H14A 108.8 . . ?
C2 C14 H14B 108.8 . . ?
C13 C14 C2 113.62(10) . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C10 177.84(14) . . ?
N3 C16 C10 175.61(13) . . ?
C18 C17 C11 118.60(11) . . ?
C22 C17 C11 122.78(11) . . ?
C22 C17 C18 118.62(12) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.76(13) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.01(13) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.76(13) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.42(13) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.41(13) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C1 N1 C8 111.29(10) . . ?
C1 N1 H1 122.1(10) . . ?
C8 N1 H1 123.5(10) . . ?
H3 O3 H3 109(3) . 6_464 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -176.31(12) . . . . ?
C1 C2 C3 C8 3.95(12) . . . . ?
C1 C2 C10 C11 61.85(12) . . . . ?
C1 C2 C10 C15 -60.06(12) . . . . ?
C1 C2 C10 C16 -178.47(10) . . . . ?
C1 C2 C14 C13 -69.78(13) . . . . ?
C2 C1 N1 C8 5.67(13) . . . . ?
C2 C3 C4 C5 -178.72(12) . . . . ?
C2 C3 C8 C7 179.17(11) . . . . ?
C2 C3 C8 N1 -0.94(13) . . . . ?
C2 C10 C11 C12 59.13(12) . . . . ?
C2 C10 C11 C17 -173.13(10) . . . . ?
C3 C2 C10 C11 174.02(9) . . . . ?
C3 C2 C10 C15 52.11(13) . . . . ?
C3 C2 C10 C16 -66.30(12) . . . . ?
C3 C2 C14 C13 176.69(10) . . . . ?
C3 C4 C5 C6 -0.79(18) . . . . ?
C3 C4 C5 C9 178.66(11) . . . . ?
C3 C8 N1 C1 -3.11(14) . . . . ?
C4 C3 C8 C7 -0.60(18) . . . . ?
C4 C3 C8 N1 179.29(11) . . . . ?
C4 C5 C6 C7 0.19(19) . . . . ?
C5 C6 C7 C8 0.21(19) . . . . ?
C6 C7 C8 C3 -0.01(18) . . . . ?
C6 C7 C8 N1 -179.88(12) . . . . ?
C7 C8 N1 C1 176.77(12) . . . . ?
C8 C3 C4 C5 1.00(18) . . . . ?
C9 C5 C6 C7 -179.26(12) . . . . ?
C10 C2 C3 C4 66.85(16) . . . . ?
C10 C2 C3 C8 -112.89(11) . . . . ?
C10 C2 C14 C13 49.68(13) . . . . ?
C10 C11 C12 C13 -53.28(13) . . . . ?
C10 C11 C17 C18 88.57(13) . . . . ?
C10 C11 C17 C22 -91.21(14) . . . . ?
C11 C12 C13 C14 48.71(14) . . . . ?
C11 C12 C13 O2 -136.17(12) . . . . ?
C11 C17 C18 C19 -179.26(12) . . . . ?
C11 C17 C22 C21 179.45(12) . . . . ?
C12 C11 C17 C18 -147.04(11) . . . . ?
C12 C11 C17 C22 33.18(16) . . . . ?
C12 C13 C14 C2 -46.89(14) . . . . ?
C14 C2 C3 C4 -58.63(17) . . . . ?
C14 C2 C3 C8 121.62(11) . . . . ?
C14 C2 C10 C11 -57.36(12) . . . . ?
C14 C2 C10 C15 -179.27(10) . . . . ?
C14 C2 C10 C16 62.32(12) . . . . ?
C15 C10 C11 C12 -179.75(10) . . . . ?
C15 C10 C11 C17 -52.01(13) . . . . ?
C16 C10 C11 C12 -60.96(12) . . . . ?
C16 C10 C11 C17 66.78(12) . . . . ?
C17 C11 C12 C13 -179.55(10) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C18 C17 C22 C21 -0.32(18) . . . . ?
C18 C19 C20 C21 0.2(2) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C21 C22 C17 0.1(2) . . . . ?
C22 C17 C18 C19 0.53(19) . . . . ?
N1 C1 C2 C3 -5.80(12) . . . . ?
N1 C1 C2 C10 113.00(11) . . . . ?
N1 C1 C2 C14 -127.69(10) . . . . ?
O1 C1 C2 C3 173.31(11) . . . . ?
O1 C1 C2 C10 -67.89(15) . . . . ?
O1 C1 C2 C14 51.41(15) . . . . ?
O1 C1 N1 C8 -173.42(12) . . . . ?
O2 C13 C14 C2 138.00(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3Bd
_database_code_depnum_ccdc_archive 'CCDC 2302589'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna '
;CSIR National Chemical Laboratory Pune
India
;

_audit_update_record             
;
2023-10-21 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_publcif_datablock.id            {6e38cc7e-1747-42a0-81db-e3e02fcb02cf}

# publcif _publ_body_element loop end
_audit_creation_date             2023-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 N3 O2'
_chemical_formula_sum            'C24 H21 N3 O2'
_chemical_formula_weight         383.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9591(4)
_cell_length_b                   17.0919(6)
_cell_length_c                   11.8583(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.3570(10)
_cell_angle_gamma                90
_cell_volume                     1946.45(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1290 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.7461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.5563
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14764
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3736
_reflns_number_total             4189
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.5476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.79658(15) 0.48397(9) 0.35488(14) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.83237(17) 0.56224(10) 0.36810(16) 0.0277(4) Uani 1 1 d . . . . .
H2 H 0.854726 0.590256 0.308321 0.033 Uiso 1 1 calc R U . . .
C3 C 0.83369(17) 0.59714(10) 0.47286(17) 0.0313(4) Uani 1 1 d . . . . .
H3 H 0.856742 0.649850 0.483563 0.038 Uiso 1 1 calc R U . . .
C4 C 0.80167(17) 0.55601(11) 0.56272(16) 0.0311(4) Uani 1 1 d . . . . .
H4 H 0.805118 0.581091 0.633035 0.037 Uiso 1 1 calc R U . . .
C5 C 0.76395(16) 0.47660(10) 0.54879(15) 0.0257(4) Uani 1 1 d . . . . .
H5 H 0.742295 0.448586 0.608878 0.031 Uiso 1 1 calc R U . . .
C6 C 0.76009(15) 0.44169(9) 0.44345(13) 0.0180(3) Uani 1 1 d . . . . .
C7 C 0.71635(14) 0.36051(8) 0.39780(12) 0.0149(3) Uani 1 1 d . . . . .
C8 C 0.74290(14) 0.36298(9) 0.27497(12) 0.0172(3) Uani 1 1 d . . . . .
C9 C 0.8122(2) 0.45571(12) 0.14255(15) 0.0370(4) Uani 1 1 d . . . . .
H9 H 0.807839 0.406347 0.099689 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6912(3) 0.50465(14) 0.07401(19) 0.0541(6) Uani 1 1 d . . . . .
H10A H 0.605819 0.476533 0.066381 0.081 Uiso 1 1 calc R U . . .
H10B H 0.702964 0.515440 -0.002249 0.081 Uiso 1 1 calc R U . . .
H10C H 0.688140 0.552995 0.114466 0.081 Uiso 1 1 calc R U . . .
C11 C 0.9544(3) 0.48877(14) 0.15261(19) 0.0478(5) Uani 1 1 d . . . . .
H11A H 0.962427 0.538845 0.190475 0.072 Uiso 1 1 calc R U . . .
H11B H 0.968169 0.494707 0.075958 0.072 Uiso 1 1 calc R U . . .
H11C H 1.023551 0.453907 0.197853 0.072 Uiso 1 1 calc R U . . .
C12 C 0.79942(15) 0.29340(9) 0.46909(13) 0.0189(3) Uani 1 1 d . . . . .
H12A H 0.896871 0.299482 0.471128 0.023 Uiso 1 1 calc R U . . .
H12B H 0.791884 0.296743 0.548844 0.023 Uiso 1 1 calc R U . . .
C13 C 0.75071(16) 0.21332(9) 0.42056(14) 0.0210(3) Uani 1 1 d . . . . .
C14 C 0.59544(15) 0.19874(9) 0.39270(14) 0.0208(3) Uani 1 1 d . . . . .
H14A H 0.570133 0.190785 0.465422 0.025 Uiso 1 1 calc R U . . .
H14B H 0.574229 0.150859 0.347567 0.025 Uiso 1 1 calc R U . . .
C15 C 0.50537(15) 0.26511(8) 0.32428(13) 0.0165(3) Uani 1 1 d . . . . .
H15 H 0.520591 0.265907 0.245953 0.020 Uiso 1 1 calc R U . . .
C16 C 0.55532(14) 0.34640(8) 0.38280(12) 0.0149(3) Uani 1 1 d . . . . .
C17 C 0.47787(15) 0.41021(9) 0.30898(13) 0.0178(3) Uani 1 1 d . . . . .
C18 C 0.52780(14) 0.34895(8) 0.49989(13) 0.0172(3) Uani 1 1 d . . . . .
C19 C 0.34996(15) 0.25401(9) 0.30882(13) 0.0180(3) Uani 1 1 d . . . . .
C20 C 0.25670(16) 0.28236(9) 0.20721(14) 0.0219(3) Uani 1 1 d . . . . .
H20 H 0.290874 0.305575 0.149510 0.026 Uiso 1 1 calc R U . . .
C21 C 0.11379(16) 0.27634(10) 0.19125(14) 0.0247(3) Uani 1 1 d . . . . .
H21 H 0.053151 0.296688 0.124099 0.030 Uiso 1 1 calc R U . . .
C22 C 0.06135(16) 0.24014(10) 0.27504(15) 0.0245(3) Uani 1 1 d . . . . .
H22 H -0.034303 0.235463 0.263964 0.029 Uiso 1 1 calc R U . . .
C23 C 0.15267(16) 0.21088(10) 0.37569(14) 0.0241(3) Uani 1 1 d . . . . .
H23 H 0.118106 0.186156 0.432010 0.029 Uiso 1 1 calc R U . . .
C24 C 0.29579(16) 0.21843(9) 0.39259(14) 0.0214(3) Uani 1 1 d . . . . .
H24 H 0.356039 0.199395 0.460915 0.026 Uiso 1 1 calc R U . . .
N1 N 0.78828(14) 0.43532(8) 0.25721(11) 0.0218(3) Uani 1 1 d . . . . .
N2 N 0.42194(14) 0.45845(8) 0.24755(12) 0.0268(3) Uani 1 1 d . . . . .
N3 N 0.50933(14) 0.34601(8) 0.59076(12) 0.0242(3) Uani 1 1 d . . . . .
O1 O 0.72641(11) 0.30746(7) 0.20708(9) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.83310(12) 0.16262(7) 0.41404(12) 0.0303(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.383(2) . ?
C1 C6 1.400(2) . ?
C1 N1 1.410(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.406(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(2) . ?
C6 C7 1.511(2) . ?
C7 C8 1.5483(19) . ?
C7 C12 1.531(2) . ?
C7 C16 1.5845(19) . ?
C8 N1 1.3520(19) . ?
C8 O1 1.2271(19) . ?
C9 H9 0.9800 . ?
C9 C10 1.515(3) . ?
C9 C11 1.499(3) . ?
C9 N1 1.483(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.514(2) . ?
C13 C14 1.514(2) . ?
C13 O2 1.2098(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.538(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.5738(19) . ?
C15 C19 1.5215(19) . ?
C16 C17 1.481(2) . ?
C16 C18 1.485(2) . ?
C17 N2 1.143(2) . ?
C18 N3 1.141(2) . ?
C19 C20 1.399(2) . ?
C19 C24 1.390(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(2) . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 121.65(15) . . ?
C2 C1 N1 128.37(15) . . ?
C6 C1 N1 109.97(13) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.56(16) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.79(16) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.61(16) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.88(16) . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C7 108.22(13) . . ?
C5 C6 C1 120.46(15) . . ?
C5 C6 C7 131.28(14) . . ?
C6 C7 C8 101.96(11) . . ?
C6 C7 C12 115.33(12) . . ?
C6 C7 C16 111.54(11) . . ?
C8 C7 C16 108.57(11) . . ?
C12 C7 C8 109.75(11) . . ?
C12 C7 C16 109.32(11) . . ?
N1 C8 C7 108.60(12) . . ?
O1 C8 C7 124.73(13) . . ?
O1 C8 N1 126.67(14) . . ?
C10 C9 H9 106.1 . . ?
C11 C9 H9 106.1 . . ?
C11 C9 C10 115.79(18) . . ?
N1 C9 H9 106.1 . . ?
N1 C9 C10 108.87(17) . . ?
N1 C9 C11 113.16(16) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 108.9 . . ?
C7 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C7 113.30(12) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C14 C13 C12 115.96(13) . . ?
O2 C13 C12 121.16(14) . . ?
O2 C13 C14 122.62(14) . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C13 C14 C15 114.41(12) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15 107.2 . . ?
C14 C15 C16 110.28(12) . . ?
C16 C15 H15 107.2 . . ?
C19 C15 C14 113.85(12) . . ?
C19 C15 H15 107.2 . . ?
C19 C15 C16 110.85(11) . . ?
C15 C16 C7 112.10(11) . . ?
C17 C16 C7 107.91(11) . . ?
C17 C16 C15 109.59(11) . . ?
C17 C16 C18 109.56(12) . . ?
C18 C16 C7 108.81(11) . . ?
C18 C16 C15 108.85(11) . . ?
N2 C17 C16 176.24(16) . . ?
N3 C18 C16 175.60(16) . . ?
C20 C19 C15 118.87(13) . . ?
C24 C19 C15 122.92(13) . . ?
C24 C19 C20 118.19(14) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.96(15) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.18(15) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.49(14) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.21(15) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.95(15) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C1 N1 C9 128.75(14) . . ?
C8 N1 C1 111.13(12) . . ?
C8 N1 C9 119.96(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.5(3) . . . . ?
C1 C6 C7 C8 3.36(14) . . . . ?
C1 C6 C7 C12 122.20(13) . . . . ?
C1 C6 C7 C16 -112.33(13) . . . . ?
C2 C1 C6 C5 -2.5(2) . . . . ?
C2 C1 C6 C7 175.63(14) . . . . ?
C2 C1 N1 C8 -176.90(15) . . . . ?
C2 C1 N1 C9 -1.7(3) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C3 C4 C5 C6 0.0(2) . . . . ?
C4 C5 C6 C1 1.7(2) . . . . ?
C4 C5 C6 C7 -175.83(15) . . . . ?
C5 C6 C7 C8 -178.84(16) . . . . ?
C5 C6 C7 C12 -60.0(2) . . . . ?
C5 C6 C7 C16 65.5(2) . . . . ?
C6 C1 C2 C3 1.3(2) . . . . ?
C6 C1 N1 C8 2.22(17) . . . . ?
C6 C1 N1 C9 177.46(16) . . . . ?
C6 C7 C8 N1 -2.10(14) . . . . ?
C6 C7 C8 O1 177.08(14) . . . . ?
C6 C7 C12 C13 179.41(12) . . . . ?
C6 C7 C16 C15 174.64(11) . . . . ?
C6 C7 C16 C17 53.87(15) . . . . ?
C6 C7 C16 C18 -64.93(15) . . . . ?
C7 C8 N1 C1 0.08(16) . . . . ?
C7 C8 N1 C9 -175.64(14) . . . . ?
C7 C12 C13 C14 -49.01(17) . . . . ?
C7 C12 C13 O2 136.81(15) . . . . ?
C8 C7 C12 C13 -66.17(15) . . . . ?
C8 C7 C16 C15 63.07(14) . . . . ?
C8 C7 C16 C17 -57.69(14) . . . . ?
C8 C7 C16 C18 -176.49(12) . . . . ?
C10 C9 N1 C1 -72.5(2) . . . . ?
C10 C9 N1 C8 102.38(19) . . . . ?
C11 C9 N1 C1 57.8(3) . . . . ?
C11 C9 N1 C8 -127.36(18) . . . . ?
C12 C7 C8 N1 -124.82(13) . . . . ?
C12 C7 C8 O1 54.36(18) . . . . ?
C12 C7 C16 C15 -56.63(15) . . . . ?
C12 C7 C16 C17 -177.39(12) . . . . ?
C12 C7 C16 C18 63.81(15) . . . . ?
C12 C13 C14 C15 46.48(18) . . . . ?
C13 C14 C15 C16 -48.13(17) . . . . ?
C13 C14 C15 C19 -173.45(13) . . . . ?
C14 C15 C16 C7 54.15(15) . . . . ?
C14 C15 C16 C17 173.94(12) . . . . ?
C14 C15 C16 C18 -66.27(14) . . . . ?
C14 C15 C19 C20 -147.62(14) . . . . ?
C14 C15 C19 C24 33.9(2) . . . . ?
C15 C19 C20 C21 -177.46(14) . . . . ?
C15 C19 C24 C23 178.74(14) . . . . ?
C16 C7 C8 N1 115.75(13) . . . . ?
C16 C7 C8 O1 -65.07(18) . . . . ?
C16 C7 C12 C13 52.80(15) . . . . ?
C16 C15 C19 C20 87.36(16) . . . . ?
C16 C15 C19 C24 -91.09(17) . . . . ?
C19 C15 C16 C7 -178.85(11) . . . . ?
C19 C15 C16 C17 -59.06(15) . . . . ?
C19 C15 C16 C18 60.74(15) . . . . ?
C19 C20 C21 C22 -1.6(2) . . . . ?
C20 C19 C24 C23 0.3(2) . . . . ?
C20 C21 C22 C23 0.9(2) . . . . ?
C21 C22 C23 C24 0.5(2) . . . . ?
C22 C23 C24 C19 -1.1(2) . . . . ?
C24 C19 C20 C21 1.1(2) . . . . ?
N1 C1 C2 C3 -179.68(15) . . . . ?
N1 C1 C6 C5 178.36(14) . . . . ?
N1 C1 C6 C7 -3.56(16) . . . . ?
O1 C8 N1 C1 -179.08(14) . . . . ?
O1 C8 N1 C9 5.2(2) . . . . ?
O2 C13 C14 C15 -139.43(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



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